1-ethyl-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylpiperidin-4-amine

• ChemBase编号: 661355
• 分子式: C16H27N3O
• 平均质量: 277.40508
• 单一同位素质量: 277.2154125
• SMILES: N(C(c1ncccc1)COC)(C1CCN(CC1)CC)C
• Canonical SMILES: COCC(N(C1CCN(CC1)CC)C)c1ccccn1
• InChI: InChI=1S/C16H27N3O/c1-4-19-11-8-14(9-12-19)18(2)16(13-20-3)15-7-5-6-10-17-15/h5-7,10,14,16H,4,8-9,11-13H2,1-3H3
• InChIKey: LONQSSJQUWBGSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylpiperidin-4-amine
• IUPAC传统名: 1-ethyl-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylpiperidin-4-amine
• 别名: 1-ethyl-N-(2-methoxy-1-pyridin-2-ylethyl)-N-methylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7849011
• LogD (pH = 7.4): -0.6219633
• Log P: 1.3270369
• 摩尔折射率: 82.9101 cm^3
• 极化性: 32.711555 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.95
• LOG S: 0.27
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6